2-(5-chlorothiophen-2-yl)-6-ethylquinoline-4-carboxylic acid

• ChemBase ID: 25642
• Molecular Formular: C16H12ClNO2S
• Molecular Mass: 317.78998
• Monoisotopic Mass: 317.02772731
• SMILES: c1(c2c(nc(c3sc(cc3)Cl)c1)ccc(c2)CC)C(=O)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccc(s1)Cl)C(=O)O
• InChI: InChI=1S/C16H12ClNO2S/c1-2-9-3-4-12-10(7-9)11(16(19)20)8-13(18-12)14-5-6-15(17)21-14/h3-8H,2H2,1H3,(H,19,20)
• InChIKey: VWXVIOMCROUJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)-6-ethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)-6-ethylquinoline-4-carboxylic acid
• Synonyms: 2-(5-Chlorothien-2-yl)-6-ethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422004
• PubChem SID: 160988949
• PubChem CID: 3303468

CALCULATED PROPERTIES

• Acid pKa: 3.5700004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.402286
• LogD (pH = 7.4): 1.9734063
• Log P: 5.326738
• Molar Refractivity: 82.4965 cm^3
• Polarizability: 34.411366 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false